GROMACS version: 2020.4
GROMACS modification: No
Here post your question
I am facing issues while undertaking local installation of Gromacs 2020.4 on a node with NVIDIA Tesla K40c GPU. The commands and errors are as follows -
** tar xfz gromacs-2020.4.tar.gz; cd gromacs-2020.4; mkdir build; cd build
** export PATH=/usr/local/cuda-10.1/bin/:PATH
**** export LD_LIBRARY_PATH=/usr/local/cuda-10.1/lib64:LD_LIBRARY_PATH
**** cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-10.1 -DCMAKE_INSTALL_PREFIX=home/user-bio/gromacs -DGMX_MPI=on -DGMX_GPLUSPLUS_PATH=/usr/bin/g++ -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DGMX_STDLIB_CXX_FLAGS=-stdlib=libc++ -DGMX_CUDA_TARGET_SM=“35;52;60;61;70;75;80”
$ make
Errors
[ 9%] Generating baseversion-gen.cpp
[ 9%] Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/libgromacs_generated_nbnxm_cuda.cu.o
nvcc fatal : Unsupported gpu architecture ‘compute_80’
CMake Error at libgromacs_generated_nbnxm_cuda.cu.o.Release.cmake:219 (message):
Error generating
/home/prasanth-bio/gromacs_mpi_installation_file/gromacs-2020.4/build/src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/./libgromacs_generated_nbnxm_cuda.cu.o
src/gromacs/CMakeFiles/libgromacs.dir/build.make:63: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/libgromacs_generated_nbnxm_cuda.cu.o’ failed
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/cuda/libgromacs_generated_nbnxm_cuda.cu.o] Error 1
CMakeFiles/Makefile2:3077: recipe for target ‘src/gromacs/CMakeFiles/libgromacs.dir/all’ failed
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
Makefile:162: recipe for target ‘all’ failed
make: *** [all] Error 2
–
$ nvidia-smi output is as follows-
±----------------------------------------------------------------------------+
| NVIDIA-SMI 418.39 Driver Version: 418.39 CUDA Version: 10.1 |
|-------------------------------±---------------------±---------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
|===============================+======================+======================|
| 0 Tesla K40c Off | 00000000:02:00.0 Off | 0 |
| 23% 43C P0 64W / 235W | 0MiB / 11441MiB | 83% Default |
±------------------------------±---------------------±---------------------+
±----------------------------------------------------------------------------+
| Processes: GPU Memory |
| GPU PID Type Process name Usage |
|=============================================================================|
| No running processes found |
±----------------------------------------------------------------------------+
Could you please suggest a solution.
Thank you.